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PUBCHEM-ZINC05444187

MMsINC code: MMs03270693

Type: Ionized
Formula: C₁₉H₁₉FN₅O-

SMILES:

Fc1ccc(cc1)CC(C(=O)Nc1ccc(cc1)C(C)C)c1nnn[n-]1

InChI:

InChI=1/C19H20FN5O/c1-12(2)14-5-9-16(10-6-14)21-19(26)17(18-22-24-25-23-18)11-13-3-7-15(20)8-4-13/h3-10,12,17H,11H2,1-2H3,(H2,21,22,23,24,25,26)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3326 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 352.393 g/mol	logS: -4.7264	SlogP: 3.05627	Reactive groups: 0

Topological Properties
Globularity: 0.0478152	Sterimol/B1: 2.3176	Sterimol/B2: 2.89721	Sterimol/B3: 4.61075
Sterimol/B4: 6.51963	Sterimol/L: 19.1174

Surface and Volume Properties
Accessible surface: 617.705	Positive charged surface: 307.289	Negative charged surface: 310.417	Volume: 335.5
Hydrophobic surface: 453.307	Hydrophilic surface: 164.398

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03270692
PUBCHEM-ZINC05444187